N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]quinoxaline-5-carboxamide

• ChemBase编号: 435878
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C(=O)NCC(N2CCCCC2)c2cnccc2)c2nccnc2ccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C21H23N5O/c27-21(17-7-4-8-18-20(17)24-11-10-23-18)25-15-19(16-6-5-9-22-14-16)26-12-2-1-3-13-26/h4-11,14,19H,1-3,12-13,15H2,(H,25,27)
• InChIKey: UOOQUXURRKXRNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]quinoxaline-5-carboxamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]quinoxaline-5-carboxamide
• 别名: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5459585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39897206
• LogD (pH = 7.4): 1.3141156
• Log P: 1.8089732
• 摩尔折射率: 103.7125 cm^3
• 极化性: 41.288334 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.07
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5